4-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 824290
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-4-7-17(8-5-15)25-11-10-24(14-21(25)26)22(27)20-12-16-6-9-18(28-3)13-19(16)23(20)2/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: BCYQQXQIJYNEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(6-methoxy-1-methylindole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293433
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.474254
• LogD (pH = 7.4): 2.474254
• Log P: 2.474254
• 摩尔折射率: 107.8037 cm^3
• 极化性: 41.83834 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3